C2-TS_MeCN_sp

Title:	C2-TS_MeCN_sp
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292040
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C17H27N5
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

49
C2-TS_MeCN_sp
C	-3.327460	1.028050	0.537891
N	-1.874120	1.076200	0.674471
C	-1.108500	0.487020	-0.277569
N	-1.552380	-1.341260	-0.078439
C	-2.428690	-1.818420	-0.956419
C	-3.120910	-2.991500	-0.725339
C	-2.905130	-3.672800	0.461001
C	-1.999250	-3.156950	1.376831
C	-1.339840	-1.983690	1.074001
N	0.330150	0.498990	0.026551
C	0.864200	1.744560	0.182411
C	2.192960	1.949590	0.325171
C	3.103330	0.855760	0.286981
C	2.517620	-0.418820	0.059771
C	1.175050	-0.555670	-0.073809
N	4.406500	1.020050	0.433151
C	4.963340	2.346480	0.653571
C	5.305850	-0.120480	0.349041
N	-1.365940	0.757180	-1.585399
C	-0.500430	0.189660	-2.608519
C	-2.107760	1.937630	-2.018939
C	-1.491660	1.120260	2.080631
H	-3.652820	0.839390	-0.478889
H	-3.730110	0.234580	1.172561
H	-3.751440	1.978030	0.859431
H	-2.586170	-1.239680	-1.857079
H	-3.819410	-3.351010	-1.466759
H	-3.437090	-4.590240	0.672921
H	-1.800760	-3.650270	2.317111
H	-0.621340	-1.559730	1.762331
H	0.174910	2.576570	0.193971
H	2.526160	2.967620	0.454281
H	3.114010	-1.313580	-0.028879
H	0.756520	-1.525480	-0.282589
H	6.034590	2.261310	0.796781
H	4.540120	2.807700	1.546031
H	4.784510	2.999750	-0.201309
H	5.243160	-0.602570	-0.626909
H	5.083400	-0.856300	1.122591
H	6.325300	0.220290	0.491481
H	-0.219650	-0.838210	-2.389209
H	0.406920	0.782850	-2.750269
H	-1.048080	0.171660	-3.548279
H	-1.505770	2.464350	-2.758609
H	-3.060020	1.669150	-2.476399
H	-2.284970	2.625280	-1.196889
H	-0.418160	1.112280	2.233871
H	-1.925210	0.281530	2.631291
H	-1.883240	2.041910	2.508231

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
C1	N2	1.460537
C1	H24	1.092944
C1	H25	1.088857
C1	H23	1.084109
N2	C22	1.457910
N2	C3	1.356351
C3	N10	1.470492
C3	N19	1.360030
N4	C9	1.336416
N4	C5	1.329079
C5	C6	1.381551
C5	H26	1.082094
C6	C7	1.384967
C6	H27	1.080210
C7	C8	1.387611
C7	H28	1.081475
C8	C9	1.379517
C8	H29	1.080227
C9	H30	1.081565
N10	C11	1.364165
N10	C15	1.355078
C11	C12	1.352043
C11	H31	1.080507
C12	C13	1.423621
C12	H32	1.078924
C13	C14	1.420998
C13	N16	1.321593
C14	C15	1.356122
C14	H33	1.078951
C15	H34	1.076702
N16	C17	1.455360
N16	C18	1.454893
C17	H37	1.090670
C17	H36	1.090103
C17	H35	1.084131
C18	H39	1.090548
C18	H38	1.090330
C18	H40	1.084293
N19	C21	1.460040
N19	C20	1.455322
C20	H42	1.093276
C20	H41	1.087865
C20	H43	1.087839
C21	H45	1.090023
C21	H44	1.089467
C21	H46	1.086293
C22	H48	1.093005
C22	H49	1.088860
C22	H47	1.084412

Solvation input


CPCM Dielectric	-0.23258276Eh
Parameters:
Epsilon	36.6000
Refrac	1.3440
Epsilon function type	CPCM
Radii (Å):
C	2.0400
N	1.8600
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-931.70527299	Eh
Nuclear Repulsion	1961.00011186	Eh
Electronic Energy	-2892.70538485	Eh
One Electron Energy	-5118.75042077	Eh
Two Electron Energy	2226.04503592	Eh
Potential Energy	-1862.33120528	Eh
Kinetic Energy	930.62593229	Eh
Virial Ratio	2.00115980
DLPNO-CCSD(T) CCSD Energy	-935.67879254	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-935.86435993
T1 diagnostic	0.012479037

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	3.04439	-2.54882	0.49558
y	7.99231	-7.90416	0.08815
z	-1.22177	1.34650	0.12473
μ [Debye]			1.31812

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-931.70527299	Eh
CPCM Dielectric	-0.23258276	Eh
Nuclear Repulsion	1961.00011186	Eh
DLPNO-CCSD(T) CCSD Energy	-935.67879254	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-935.86435993

Report data

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